9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one

C15H12O5 — CID 5321980

IUPAC9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one
SMILESCOc1cc(O)c2c(O)c3c(=O)oc(C)cc3cc2c1
InChIInChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3
InChIKeyWEHXAEGTVPWKDY-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.67
Rot. Bonds1

About 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one

9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one (PubChem CID 5321980) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one.

Molecular Properties

Compound Name9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one
PubChem CID5321980
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one
SMILESCOc1cc(O)c2c(O)c3c(=O)oc(C)cc3cc2c1
InChIInChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3
InChIKeyWEHXAEGTVPWKDY-UHFFFAOYSA-N
XLogP2.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 5280961
Emodin
CID 3220
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Formononetin
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Daidzein
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Mycophenolic Acid
CID 446541
Biochanin A
CID 5280373
Urolithin A
CID 5488186
Atraric Acid
CID 78435
delta9-Tetrahydrocannabinolic acid
CID 98523
beta-Zearalanol
CID 65434
Physcion
CID 10639

Frequently Asked Questions

What is the IUPAC name of 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one?
The IUPAC name of 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one (CID 5321980) is 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one.
What is the SMILES notation for 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one?
The canonical SMILES for 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one is COc1cc(O)c2c(O)c3c(=O)oc(C)cc3cc2c1.
What is the InChIKey of 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one?
The InChIKey is WEHXAEGTVPWKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3.
What are the key properties of 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one?
9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one has a molecular weight of 272.26 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one is sourced from PubChem (CID 5321980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).